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ZrOs2

Alexandria ALEX

Alex-ID: agm005483869 · Space group: C2/m (#12)

Basic Information

Formula
ZrOs2
Alex-ID
agm005483869
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.43
ų
Cell a
5.3917
Å
Cell b
5.3917
Å
Cell c
6.9779
Å
α angle
74.97
°
β angle
74.97
°
γ angle
30.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrOs2
Zr
2.00 · 33.3%
Os
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4685
eV/atom
Formation energy
0.0822
eV/atom
Corrected total energy
-61.5222
eV
Raw total energy
-61.5221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
6.3379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2010_spg12

Decomposition

ZrOs2

Computed at

2023-03-22 22:38:08.492775

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005483869).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005483869
data_agm005483869
_cell_length_a     5.39169
_cell_length_b     5.39169
_cell_length_c     6.97793
_cell_angle_alpha  74.97199
_cell_angle_beta   74.97199
_cell_angle_gamma  30.59086
_cell_volume       99.43196
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zr1 Zr 0.36239 0.36239 0.54248 1.00000
  Zr2 Zr 0.63761 0.63761 0.45752 1.00000
  Os1 Os 0.97316 0.97316 0.82724 1.00000
  Os2 Os 0.69148 0.69148 0.87999 1.00000
  Os3 Os 0.30852 0.30852 0.12001 1.00000
  Os4 Os 0.02684 0.02684 0.17276 1.00000
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